1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one

C23H19N3O4 — CID 7681379

IUPAC1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCCn1c(-c2ccccc2)c(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-2-25-19-11-7-6-10-18(19)22(23(25)16-8-4-3-5-9-16)20(27)15-24-14-17(26(29)30)12-13-21(24)28/h3-14H,2,15H2,1H3
InChIKeyWVSKYSUGAUNJJK-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.28
Rot. Bonds6

About 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 7681379) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID7681379
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCCn1c(-c2ccccc2)c(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-2-25-19-11-7-6-10-18(19)22(23(25)16-8-4-3-5-9-16)20(27)15-24-14-17(26(29)30)12-13-21(24)28/h3-14H,2,15H2,1H3
InChIKeyWVSKYSUGAUNJJK-UHFFFAOYSA-N
XLogP4.28
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 7681379) is 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is CCn1c(-c2ccccc2)c(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc21.
What is the InChIKey of 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is WVSKYSUGAUNJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-2-25-19-11-7-6-10-18(19)22(23(25)16-8-4-3-5-9-16)20(27)15-24-14-17(26(29)30)12-13-21(24)28/h3-14H,2,15H2,1H3.
What are the key properties of 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 401.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 7681379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).